Back to Search
Molecule
N-Formylalanine
CAS: 10512-86-4 · C4H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10512-86-4
- Molecular Formula
- C4H7NO3
- Molecular Mass
- 117.10 g/mol
Identifiers
CAS Registry Number
10512-86-4
SMILES
C[C@H](N=CO)C(=O)O
InChI Key
SRBATDDRZARFDZ-VKHMYHEASA-N
InChI
InChI=1S/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/t3-/m0/s1
Names and Synonyms
- N-Formylalanine Common Name
- L-Alanine, N-formyl- Synonym
- Alanine, N-formyl-, L- Synonym
- N-Formyl-L-alanine Synonym
- N-Formylalanine Synonym
- L-N-Formylalanine Synonym
- (2S)-2-Formamidopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.10 g/mol | CAS Common Chemistry |
| 117.10399999999998 g/mol | RDKit | |
| 117.104 g/mol | RDKit | |
| Canonical SMILES | O=CNC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRBATDDRZARFDZ-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | N-Formylalanine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.04579999999999995 | RDKit |
| 0.0458 | RDKit | |
| Molar Refractivity | 28.21859999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 117.042593084 g/mol | RDKit |
| Boiling Point | 83-86 °C @ 29 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 117.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO3.
